2014-10-08 23:24:55 +02:00
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program mp2
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2016-11-17 23:28:37 +01:00
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no_vvvv_integrals = .True.
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SOFT_TOUCH no_vvvv_integrals
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call run
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end
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subroutine run
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2014-05-27 17:30:44 +02:00
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implicit none
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double precision, allocatable :: pt2(:), norm_pert(:)
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double precision :: H_pert_diag, E_old
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integer :: N_st, iter
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2017-12-08 10:48:09 +01:00
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PROVIDE Fock_matrix_diag_mo H_apply_buffer_allocated
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2014-05-27 17:30:44 +02:00
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N_st = N_states
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allocate (pt2(N_st), norm_pert(N_st))
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E_old = HF_energy
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call H_apply_mp2(pt2, norm_pert, H_pert_diag, N_st)
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print *, 'N_det = ', N_det
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print *, 'N_states = ', N_states
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print *, 'MP2 = ', pt2
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print *, 'E = ', E_old
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print *, 'E+MP2 = ', E_old+pt2
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deallocate(pt2,norm_pert)
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end
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